Hello,
I compiled Wien2k with the Intel Composer XE 2011 compilers with no
errors. When I run the TiC example, I get the following error during
the scf cycle.
on wien-server with PID 27464
using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/WIEN
start (Wed Oct 26 09:44:14 PDT 201
Hello,
I am getting a divide by zero error in the lapw1 routines.
I compiled with the ifort 10 and mkl 9 compilers. To compile
completely with no errors, I had to make the following changes n
SRC_lapw1/hamilt.F program below for me using an older compiler.
! in case of older mk/vml you may
I tried removing the "-DINTEL_VML" and it now the scf cycle works just
fine. Should I leave it like this, or should I re-compile the whole
thing without "-DINTEL_VML". Or should I do something different.
Thanks,
Jason
Quoting Laurence Marks :
> The changes you made "should" not matter, si
I did try to force the ifort svml library and the same error remains.
The installation is exactly like I did a year ago and it worked. The
only difference is this installation is on the new Ubuntu 11.10 and
the old one was on Debian Squeeze. I decided to leave out the svml
library, since
Hello,
I maintain our Wien2k computer and a student sent me this error. I am
unable to pinpoint this error.
Thanks for your help,
Jason Vielma
Quoting Robert Kykyneshi :
Jason,
There seems to be a problem stil
I have Wien2k 10 installed a Debian Linux (Squeeze) server. It uses
gnupot 4.4.0). dosplot and rhoplot will not work on w2web and will
give the following error in the xterm:
set data style lines
^
":dos2", line 2: Unrecognized option. See 'help set'.
This can be fixed by going into th
I am running Wien2K 10 on a Debian system, with the Intel 10 compilers
and mkl 9 library.
I am trying to do a simple SCF calculation with ZnO. On the second
run of the SCF I get this in the STDOUT.
*
hup: Command no
I figured out the error.
In the fourth line of my ZnO.struct file read
6.127815 6.127815 9.816749 90.00 90.00120.00
and I changed it to
6.127815 6.127815 9.816749 90.00 90.00 120.00
Jason Vielma
Quoting vielmaj at onid.orst.edu:
>
> I am running Wien2K 10 on a Deb
I had the same problem while trying to compile with the gfortran
compiler on Ubuntu 10.04, 10.10, and Debian Lenny. When I compile it,
I do not get in errors, but I do get warnings like this:
---
Warning: Deleted feature:
I have a problem trying to convert a cif file to a struct file. Here
is the contents of my cif file.
CIF created by Crystallographica 2
data_BismuthFerrateIII
_audit_creation_method'
Thanks for some hints. I change the cif file to the following below
and it works not.
---
CIF created by Crystallographica 2
data_BismuthFerrateIII
_audit_creation_method'Crystallographic
Here is the bug report message I sent to the mailing list:
Jason
-
I have Wien2k 10 installed a Debian Linux (Squeeze) server. It uses
gnupot 4.4.0). dosplot and rhoplot will not work on w2web and will
give the followin
I am doing a simple calculation with PbTiO3 and I am having a problem
on the second SCF cycle.
I get this error.
#
forrtl: severe (24): end-of-file during read, unit 5, file
/home/vielmaj/PT/PT.in1
Image
I am using the 2010 version of Wien2k. The PT.in1 and PT.in1_st are
different. The PT.in1 is only printing the first line. I went back
and used the setrmt (3%) and I still have the same problem.
I installed with the Intel Fortran Compiler 10 and MKL Libraries 9.
Also I made the following
I have been able to many other simulations. The Wien2k I downloaded
was the most recent version as of January this year. Has then been
any upgrades since then?
Jason
Quoting Peter Blaha :
> Have you been able to run any other example successfully ?
>
> The problem is most likely not in the
I changed the x_lapw script to the one mentioned in the following
forum title "severe bug in x_lapw". The PbTiO3 calculations work now.
Thanks,
Jason
Quoting Peter Blaha :
> Have you been able to run any other example successfully ?
>
> The problem is most likely not in the compilation, but
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